new repository, only loael paper content

21 files changed, 5620 insertions, 0 deletions

diff --git a/data/LOAEL_mg_corrected_smiles_mmol.csv b/data/LOAEL_mg_corrected_smiles_mmol.csv
new file mode 100644
index 0000000..921a53b
--- /dev/null
+++ b/data/LOAEL_mg_corrected_smiles_mmol.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL_mmol_kg_bw_day
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+O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392
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+C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.00694452873492003
+[O-]Br(=O)=O,0.047692690196102956
+OP(=O)OCC,3.6347465046005896
+COP(N)(=O)SC,0.000708570686799144
+CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.004944661980269876
+CCOP(=S)(OCC)SCCSCC,0.00014577045919371006
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027
+O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,4.047856676081442
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,0.03408246361134649
+[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,0.002290749011702154
+O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.14566407168203882
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.004134537178254452
+C(#N)Cl,1.1387594679715767
+C(#N)Br,1.1517974649126617
+C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,0.0007052459522690667
+c(cccc1)(c1)C(C)C,2.7539366734341955
+CCCN(CCC)C(=O)SCC,0.13205276659525605
+NC(CCCC1)C1,0.6049965454697254
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.014642051620845831
+CC(C)OC(=O)NC1=CC(=CC=C1)Cl,4.680316153484042
+COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.030123726579706293
+COC(=O)C1=CC=C(C=C1)C(=O)OC,0.6437193589585136
+N(C(=S)NC1)C1,0.0024471862937206963
+O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.010036375840596658
+c(cccc1)(c1)C=C,2.736460951374337
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,0.655542030995076
+C1=CC(=CC=C1N)Cl,0.09798423692306293
+FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,0.02778703580061686
+C(Cl)(Br)Br,0.13683526627950768
+C=C(Cl)Cl,0.14441434207714035
+C(C=CCl)Cl,0.045958425107502164
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.1366262742927664
+Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,0.21902317939829427
+O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,1.504675539130048
+O=C(NCCCC1)C1,1.10465364954589
+c(cccc1)(c1)Cl,1.0661274430976688
+C(Cl)(Cl)Cl,0.502606685808163
+ClCCl,0.6190792744080069
+C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000328162093802273
+OCCO,16.111403264556976
+O=C(C=C(CC1(C)C)C)C1,1.295160023171064
+C(F)(Cl)(Cl)Cl,2.540618964665013
+CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05189661748967905
+c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.011824026606519262
+n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,0.30133493788161053
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.02510595436954169
+c(cccc1)(c1)CC,2.741016342485753
+O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.1348810665963127
+Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0.0026615073878255148
+C#N,1.1470716002092851
+ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,0.10827828411229923
+c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.1687700797289615
+O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.12992280391195832
+CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.019100264469901956
+C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169
+C(=C)Cl,0.020800592400871575
+C1CCC(=O)CC1,9.272184465524795
+CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,0.07154653735936956
+C1=CC(=O)NNC1(=O),4.460830164062196
+CCSC(=O)N1CCCCCC1,0.010677920910561842
+C(C(Cl)(Cl)Cl)(O)O,0.8161882413029702
+ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.421500622500271e-05
+Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,0.02764719470135984
+c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.03407493882440353
+CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.008805487227420639
+CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,0.06073132568962639
+C[N+](C)(C)CCCl,1.0602168942789227
+CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.2389478027971563
+CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,0.15801925526767843
+N(c(cccc1)c1)c(cccc2)c2,0.14773454395291782
+CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,0.044873074905021335
+CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,0.9662594125910484
+C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,0.443217671652664
+C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,0.2690918752347788
+C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,0.053436074592710235
+C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,0.0664943030028045
+COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,0.006820319755914397
+CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,1.1807966969350603
+CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,1.1154252951100516
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,0.07306609422899836
+CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,0.051834835094095484
+CC(C)(C)C1=C(C=CC(=C1)O)O,1.3536524792656537
+CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,0.14692519722320194
+COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.02320682656135787
+CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.02848365588181601
+C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,0.05706818876652619
+CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,0.08603044408485085
+C1CC1NC2=NC(=C(C(=N2)N)C#N)N,0.11566455596376966
+C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002933359023382885
+C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.020248123201460456
+CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,0.05522147585284508
+C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,0.08906885283592852
+CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.005601647965290344
+C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.006341300659739408
+c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.05047450068604942
+CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.012988179839533329
+CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.29547465787728056
+Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.2805209905967611
+C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.1490700414533971
+CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,0.0690593023384914
+CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,0.0542125521232289
+CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,0.4356352632556343
+CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,0.3880867710275115
+CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.3550120362604561
+c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.018918442570430818
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.013815728848084595
+CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.02763145769616919
+ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.12010651237688001
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006100854842019096
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0002625296750418184
+C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000656324187604546
+C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.016160652565775233
+CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.3484961885063573
+C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.47403843842257615
+C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.007126617932723449
+O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.16860133324539087
+CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,0.00027647194701359843
+CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.033936422812922216
+Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.013539867103284017
+COP(=O)(NC(=O)(C))SC,0.013648831720059621
+CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.004171650398342553
+CCOP(=S)(OCC)SCCSCC,0.0008017375255654054
+O=P(O)(O)CCCl,0.08304843107672291
+CCCSP(=O)(OCC)SCCC,0.011141416681473747
+CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.005603950244305859
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0025868753585247565
+OC(=O)C(N)CCP(C)(=O)O,0.019323475195614302
+OC(=O)CNCP(O)(O)=O,1.7743806406081915
+CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.0897268363577188
+COP(N)(=O)SC,0.002054854991717517
+CC(=CC(=O)OC)OP(=O)(OC)OC,0.001561466365033004
+CCOP(=S)(OCC)SCSCC,0.0006144925612602997
+CCOP(=S)(OCC)SCSC(C)(C)C,0.0002080223110862717
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.00813048252144793
+CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.002852364738724816
+CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.019057288509276463
+CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.0015395577035464635
+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.005292207588165698
+CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.0054376113486863924
+COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.02836244328456758
+CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.010713392485187262
+CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.004149212048673449
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.2981792578159244
+CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.041276958181115306
+CNC(=O)ON=C(C)SC,0.12329688471926223
+CCCOC(=O)NCCCN(C)C,3.611885866531256
+COC(=O)NC1=NC2=CC=CC=C2N1,0.3922867840256219
+CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.051618595485714625
+CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984
+N(C(=S)SSC(N(C)C)=S)(C)C,0.04990997903448147
+C1=NNC(=N1)N,0.059467202410657664
+CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.17563456769307506
+C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.0008571117562305596
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.022530984690614337
+N(C(=S)NC1)C1,0.012235931468603481
+C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06559798797851273
+CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,0.07537743365466734
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.35125671098854394
+CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,10.50761860949369
+CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,0.015081279803436631
+CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.13990757146198934
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.03679735812631385
+CC1=NC=C(N1C)[N+](=O)[O-],0.10628650675790867
+CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.07234386441112595
+CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011109849279118543
+COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,0.08959030532555236
+CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.531109972815908
+COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.006342219438128827
+CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,0.33750750616693714
+C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.09163218547527233
+CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.023460058312320942
+C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.056422615793681234
+CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0027774623197796356
+COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.001616797099077973
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.027507493728979118
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.013753746864489559
+CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,0.058364575374860554
+C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],1.159340984210935
+c(cccc1)(c1)C=C,3.8406469492973154
diff --git a/data/LOAEL_mg_corrected_smiles_mmol.json b/data/LOAEL_mg_corrected_smiles_mmol.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/LOAEL_mg_corrected_smiles_mmol.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/data/SMARTS_InteLigand.txt b/data/SMARTS_InteLigand.txt
new file mode 100644
index 0000000..23bc6e2
--- /dev/null
+++ b/data/SMARTS_InteLigand.txt
@@ -0,0 +1,983 @@
+#
+#              SMARTS Patterns for Functional Group Classification 
+#
+#              written by Christian Laggner 
+#              Copyright 2005 Inte:Ligand Software-Entwicklungs und Consulting GmbH
+#
+#              Released under the Lesser General Public License (LGPL license)
+#              see http://www.gnu.org/copyleft/lesser.html
+#              Modified from Version 221105
+#####################################################################################################
+
+# General Stuff:
+# These patters were written in an attempt to represent the classification of organic compounds 
+# from the viewpoint of an organic chemist.
+# They are often very restrictive. This may be generally a good thing, but it also takes some time
+# for filtering/indexing large compound sets. 
+# For filtering undesired groups (in druglike compounds) one will want to have more general patterns 
+# (e.g. you don't want *any* halide of *any* acid, *neither* aldehyde *nor* formyl esters and amides, ...). 
+#
+
+# Part I: Carbon 
+# ==============
+
+
+# I.1: Carbon-Carbon Bonds
+# ------------------------
+
+# I.1.1 Alkanes:
+
+Primary_carbon: [CX4H3][#6]
+
+Secondary_carbon: [CX4H2]([#6])[#6]
+
+Tertiary_carbon: [CX4H1]([#6])([#6])[#6]
+
+Quaternary_carbon: [CX4]([#6])([#6])([#6])[#6]
+
+
+# I.1.2 C-C double and Triple Bonds
+
+Alkene: [CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] 
+# sp2 C may be substituted only by C or H - 
+# does not hit ketenes and allenes, nor enamines, enols and the like
+
+Alkyne: [CX2]#[CX2]
+# non-carbon substituents (e.g. alkynol ethers) are rather rare, thus no further discrimination
+
+Allene: [CX3]=[CX2]=[CX3]
+
+
+# I.2: One Carbon-Hetero Bond
+# ---------------------------
+
+
+# I.2.1 Alkyl Halogenides
+
+Alkylchloride: [ClX1][CX4]
+# will also hit chloromethylethers and the like, but no chloroalkenes, -alkynes or -aromats 
+# a more restrictive version can be obtained by modifying the Alcohol string.
+
+Alkylfluoride: [FX1][CX4]
+
+Alkylbromide: [BrX1][CX4]
+
+Alkyliodide: [IX1][CX4]
+
+
+# I.2.2 Alcohols and Ethers
+
+Alcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])]
+# nonspecific definition, no acetals, aminals, and the like
+
+Primary_alcohol: [OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])]
+
+Secondary_alcohol: [OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])]
+
+Tertiary_alcohol: [OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])]
+
+Dialkylether: [OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
+# no acetals and the like; no enolethers
+
+Dialkylthioether: [SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])]
+# no acetals and the like; no enolethers
+
+Alkylarylether: [OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
+# no acetals and the like; no enolethers
+
+Diarylether: [c][OX2][c]
+
+Alkylarylthioether: [SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])]
+
+Diarylthioether: [c][SX2][c]
+
+Oxonium: [O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
+# can't be aromatic, thus O and not #8
+
+# I.2.3 Amines
+
+Amine: [NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])]
+# hits all amines (prim/sec/tert/quart), including ammonium salts, also enamines, but not amides, imides, aminals, ...
+
+# the following amines include also the protonated forms 
+
+Primary_aliph_amine: [NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
+
+Secondary_aliph_amine: [NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
+
+Tertiary_aliph_amine: [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
+
+Quaternary_aliph_ammonium: [NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])]
+
+Primary_arom_amine: [NX3H2+0,NX4H3+]c
+
+Secondary_arom_amine: [NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
+
+Tertiary_arom_amine: [NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
+
+Quaternary_arom_ammonium: [NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])]
+
+Secondary_mixed_amine: [NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])]
+
+Tertiary_mixed_amine: [NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])]
+
+Quaternary_mixed_ammonium: [NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])]
+
+Ammonium: [N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])]
+# only C and H substituents allowed. Quaternary or protonated amines
+# NX4+ or Nv4+ is not recognized by Daylight's depictmatch if less than four C are present
+
+
+# I.2.4 Others
+
+Alkylthiol: [SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])]
+
+Dialkylthioether: [SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])]
+
+Alkylarylthioether: [SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])]
+
+Disulfide: [SX2D2][SX2D2]
+
+1,2-Aminoalcohol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])]
+# does not hit alpha-amino acids, enaminoalcohols, 1,2-aminoacetals, o-aminophenols, etc.
+
+1,2-Diol: [OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H]
+# does not hit alpha-hydroxy acids, enolalcohols, 1,2-hydroxyacetals, 1,2-diphenols, etc.
+
+1,1-Diol: [OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H]
+
+Hydroperoxide: [OX2H][OX2]
+#does not neccessarily have to be connected to a carbon atom, includes also hydrotrioxides
+
+Peroxo: [OX2D2][OX2D2]
+
+Organolithium_compounds: [LiX1][#6,#14]
+
+Organomagnesium_compounds: [MgX2][#6,#14]
+# not restricted to Grignard compounds, also dialkyl Mg
+
+Organometallic_compounds: [!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-]
+# very general, includes all metals covalently bound to carbon 
+
+
+# I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
+# ----------------------------
+
+# I.3.1 Double Bond to Hetero
+
+Aldehyde: [$([CX3H][#6]),$([CX3H2])]=[OX1]
+# hits aldehydes including formaldehyde
+
+Ketone: [#6][CX3](=[OX1])[#6]
+# does not include oxo-groups connected to a (hetero-) aromatic ring
+
+Thioaldehyde: [$([CX3H][#6]),$([CX3H2])]=[SX1]
+
+Thioketone: [#6][CX3](=[SX1])[#6]
+# does not include thioxo-groups connected to a (hetero-) aromatic ring
+
+Imine: [NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])]
+# nitrogen is not part of an amidelike strukture, nor of an aromatic ring, but can be part of an aminal or similar
+
+Immonium: [NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])]
+
+Oxime: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H]
+
+Oximether: [NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])]
+# ether, not ester or amide; does not hit isoxazole
+
+
+# I.3.2. Two Single Bonds to Hetero
+
+Acetal: [OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
+# does not hit hydroxy-methylesters, ketenacetals, hemiacetals, orthoesters, etc.
+
+Hemiacetal: [OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])]
+
+Aminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] 
+# Ns are not part of an amide or similar. v3 ist to exclude nitro and similar groups
+
+Hemiaminal: [NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H]
+
+Thioacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])]
+
+Thiohemiacetal: [SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H]
+
+Halogen_acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
+# hits chloromethylenethers and other reactive alkylating agents
+
+Acetal_like: [NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
+# includes all of the above and other combinations (S-C-N, hydrates, ...), but still no aminomethylenesters and similar
+
+Halogenmethylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1]
+# also reactive alkylating agents. Acid does not have to be carboxylic acid, also S- and P-based acids allowed
+
+NOS_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
+# Same as above, but N,O or S instead of halogen. Ester/amide allowed only on one side 
+
+Hetero_methylen_ester_and_similar: [NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])]
+# Combination of the last two patterns
+
+Cyanhydrine: [NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H]
+
+
+# I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
+
+Chloroalkene: [ClX1][CX3]=[CX3]
+
+Fluoroalkene: [FX1][CX3]=[CX3]
+
+Bromoalkene: [BrX1][CX3]=[CX3]
+
+Iodoalkene: [IX1][CX3]=[CX3]
+
+Enol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3]
+# no phenols
+
+Endiol: [OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H]
+# no 1,2-diphenols, ketenacetals, ...
+
+Enolether: [OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3]
+# finds also endiodiethers, but not enolesters, no aromats
+
+Enolester: [OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])]
+
+
+Enamine: [NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3]
+# does not hit amines attached to aromatic rings, nor may the nitrogen be aromatic
+
+Thioenol: [SX2H][CX3;$([H1]),$(C[#6])]=[CX3]
+
+Thioenolether: [SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3]
+
+
+# I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
+# ------------------------------
+
+Acylchloride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] 
+
+Acylfluoride: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] 
+
+Acylbromide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] 
+
+Acyliodide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1]
+
+Acylhalide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]
+# all of the above
+
+
+# The following contains all simple carboxylic combinations of O, N, S, & Hal -
+# - acids, esters, amides, ... as well as a few extra cases (anhydride, hydrazide...)
+# Cyclic structures (including aromats) like lactones, lactames, ... got their own  
+# definitions. Structures where both heteroatoms are part of an aromatic ring  
+# (oxazoles, imidazoles, ...) were excluded.
+
+Carboxylic_acid: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])]
+# includes carboxylate anions
+
+Carboxylic_ester:  [CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
+# does not hit anhydrides or lactones
+
+Lactone: [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
+# may also be aromatic
+
+Carboxylic_anhydride: [CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1])
+# anhydride formed by two carboxylic acids, no mixed anhydrides (e.g. between carboxylic acid and sulfuric acid); may be part of a ring, even aromatic
+
+Carboxylic_acid_derivative: [$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6]
+# includes most of the structures of I.4 and many more, also 1,3-heteroaromatics such as isoxazole
+
+Carbothioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])]
+# hits both tautomeric forms, as well as anions
+
+Carbothioic_S_ester: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])]
+
+Carbothioic_S_lactone: [#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])]
+# may also be aromatic
+
+Carbothioic_O_ester: [CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])]
+
+Carbothioic_O_lactone: [#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
+
+Carbothioic_halide: [CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1]
+
+Carbodithioic_acid: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])]
+
+Carbodithioic_ester: [CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])]
+
+Carbodithiolactone: [#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])]
+
+
+Amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+# does not hit lactames
+
+Primary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2]
+
+Secondary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])]
+
+Tertiary_amide: [CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])]
+
+Lactam: [#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+# cyclic amides, may also be aromatic
+
+Alkyl_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
+# may be part of a ring, even aromatic. only C allowed at central N. May also be triacyl amide
+
+N_hetero_imide: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1])
+# everything else than H or C at central N
+
+Imide_acidic: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1])
+# can be deprotonated
+
+Thioamide: [$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+# does not hit thiolactames
+
+Thiolactam: [#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+# cyclic thioamides, may also be aromatic
+
+
+Oximester: [#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])]
+# may also be part of a ring / aromatic
+
+Amidine: [NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])]
+# only basic amidines, not as part of aromatic ring (e.g. imidazole)
+
+Hydroxamic_acid: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])]
+
+Hydroxamic_acid_ester: [CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])]
+# does not hit anhydrides of carboxylic acids withs hydroxamic acids
+
+
+Imidoacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
+# not cyclic 
+
+Imidoacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]  
+# the enamide-form of lactames. may be aromatic like 2-hydroxypyridine 
+
+Imidoester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
+# esters of the above structures. no anhydrides. 
+
+Imidolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])]
+# no oxazoles and similar
+
+Imidothioacid: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]
+# not cyclic 
+
+Imidothioacid_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])]  
+# the enamide-form of thiolactames. may be aromatic like 2-thiopyridine 
+
+Imidothioester: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
+# thioesters of the above structures. no anhydrides. 
+
+Imidothiolactone: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])]
+# no thioxazoles and similar
+
+Amidine: [#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])]
+# only basic amidines, not substituted by carbonyl or thiocarbonyl, not as part of a ring 
+
+Imidolactam: [#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])]  
+# one of the two C~N bonds is part of a ring (may be aromatic), but not both - thus no imidazole
+
+Imidoylhalide: [CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
+# not cyclic
+
+Imidoylhalide_cyclic: [#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1]
+# may also be aromatic
+ 
+# may be ring, aromatic, substituted with carbonyls, hetero, ...
+# (everything else would get too complicated)
+
+Amidrazone: [$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])]
+# hits both tautomers. as above, it may be ring, aromatic, substituted with carbonyls, hetero, ...
+
+
+Alpha_aminoacid: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-]
+# N may be alkylated, but not part of an amide (as in peptides), ionic forms are included
+# includes also non-natural aminoacids with double-bonded or two aliph./arom. substituents at alpha-C 
+# N may not be aromatic as in 1H-pyrrole-2-carboxylic acid
+
+Alpha_hydroxyacid: [OX2H][C][CX3](=[OX1])[OX2H,OX1-]
+
+Peptide_middle: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
+# finds peptidic structures which are neither C- nor N-terminal. Both neighbours must be amino-acids/peptides
+
+Peptide_C_term: [NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-]
+# finds C-terminal amino acids
+
+Peptide_N_term: [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])]
+# finds N-terminal amino acids. As above, N may be substituted, but not part of an amide-bond.
+
+
+Carboxylic_orthoester: [#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] 
+# hits also anhydride like struktures (e. g. HC(OMe)2-OC=O residues)
+
+Ketene: [CX3]=[CX2]=[OX1]
+
+Ketenacetal: [#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3]
+# includes aminals, silylacetals, ketenesters, etc. C=C DB is not aromatic, everything else may be
+
+Nitrile: [NX1]#[CX2]
+# includes cyanhydrines
+
+Isonitrile: [CX1-]#[NX2+]
+
+
+Vinylogous_carbonyl_or_carboxyl_derivative: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I]
+# may be part of a ring, even aromatic
+
+Vinylogous_acid: [#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])]
+
+Vinylogous_ester: [#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])]
+
+Vinylogous_amide: [#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Vinylogous_halide: [#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1]
+
+
+
+# I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
+# -----------------------------
+
+Carbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
+# may be part of a ring, even aromatic
+
+Carbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1]
+
+Carbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])]
+# unstable
+
+Carbonic_acid_derivatives: [!#6][#6X3](=[!#6])[!#6]
+
+
+Thiocarbonic_acid_dieester: [#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])]
+# may be part of a ring, even aromatic
+
+Thiocarbonic_acid_esterhalide: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1]
+
+Thiocarbonic_acid_monoester: [#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])]
+
+
+Urea:[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])]
+# no check whether part of imide, biuret, etc. Aromatic structures are only hit if
+# both N share no double bonds, like in the dioxo-form of uracil
+
+Thiourea: [#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])]
+
+Isourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])]
+# O may be substituted. no check whether further amide-like bonds are present. Aromatic 
+# structures are only hit if single bonded N shares no additional double bond, like in
+# the 1-hydroxy-3-oxo form of uracil
+
+Isothiourea: [#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])]
+
+Guanidine: [N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+]
+# also hits guanidinium salts. v3 and v4 to avoid nitroamidines
+
+Carbaminic_acid: [NX3]C(=[OX1])[O;X2H,X1-]
+# quite unstable, unlikely to be found. Also hits salts
+
+Urethan: [#7X3][#6](=[OX1])[#8X2][#6]
+# also hits when part of a ring, no check whether the last C is part of carbonyl
+
+Biuret: [#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3]
+
+Semicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
+
+Carbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1]
+
+Semicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1]
+
+Carbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1]
+
+Thiosemicarbazide: [#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
+
+Thiocarbazide: [#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1]
+
+Thiosemicarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1]
+
+Thiocarbazone: [#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1]
+
+
+Isocyanate: [NX2]=[CX2]=[OX1]
+
+Cyanate: [OX2][CX2]#[NX1]
+
+Isothiocyanate: [NX2]=[CX2]=[SX1]
+
+Thiocyanate: [SX2][CX2]#[NX1]
+
+Carbodiimide: [NX2]=[CX2]=[NX2]
+
+Orthocarbonic_derivatives: [CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I]
+# halogen allowed just once, to avoid mapping to -OCF3 and similar groups (much more
+# stable as for example C(OCH3)4)
+
+
+# I.6 Aromatics
+# -------------
+
+# I know that this classification is not very logical, arylamines are found under I.2 ...
+
+Phenol: [OX2H][c]
+
+1,2-Diphenol: [OX2H][c][c][OX2H]
+
+Arylchloride: [Cl][c]
+
+Arylfluoride: [F][c]
+
+Arylbromide: [Br][c]
+
+Aryliodide: [I][c]
+
+Arylthiol: [SX2H][c]
+
+Iminoarene: [c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])]
+# N may be substituted with H or C, but not carbonyl or similar
+# aromatic atom is always C, not S or P (these are not planar when substituted)
+
+Oxoarene: [c]=[OX1]
+
+Thioarene: [c]=[SX1]
+
+Hetero_N_basic_H: [nX3H1+0]
+# as in pyrole. uncharged to exclude pyridinium ions
+
+Hetero_N_basic_no_H: [nX3H0+0]
+# as in N-methylpyrole. uncharged to exclude pyridinium ions
+
+Hetero_N_nonbasic: [nX2,nX3+]
+# as in pyridine, pyridinium
+
+Hetero_O: [o]
+
+Hetero_S: [sX2]
+# X2 because Daylight's depictmatch falsely describes C1=CS(=O)C=C1 as aromatic
+# (is not planar because of lonepair at S)
+
+Heteroaromatic: [a;!c]
+
+
+# Part II: N, S, P, Si, B 
+# =======================
+
+
+# II.1 Nitrogen
+# -------------
+
+Nitrite: [NX2](=[OX1])[O;$([X2]),$([X1-])]
+# hits nitrous acid, its anion, esters, and other O-substituted derivatives 
+
+Thionitrite: [SX2][NX2]=[OX1]
+
+Nitrate: [$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] 
+# hits nitric acid, its anion, esters, and other O-substituted derivatives 
+
+Nitro: [$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8]
+# hits nitro groups attached to C,N, ... but not nitrates
+
+Nitroso: [NX2](=[OX1])[!#7;!#8]
+# no nitrites, no nitrosamines
+
+Azide: [NX1]~[NX2]~[NX2,NX1]
+# hits both mesomeric forms, also anion
+
+Acylazide: [CX3](=[OX1])[NX2]~[NX2]~[NX1]
+
+Diazo: [$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] 
+
+Diazonium: [#6][NX2+]#[NX1]
+
+Nitrosamine: [#7;!$(N*=O)][NX2]=[OX1]
+
+Nitrosamide: [NX2](=[OX1])N-*=O
+# includes nitrososulfonamides
+
+N-Oxide: [$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] 
+# Hits both forms. Won't hit azoxy, nitro, nitroso, or nitrate.
+
+
+Hydrazine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])]
+# no hydrazides
+
+Hydrazone: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6]
+
+Hydroxylamine: [NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])]
+# no discrimination between O-, N-, and O,N-substitution
+
+
+# II.2 Sulfur
+# -----------
+
+Sulfon: [$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])]
+# can't be aromatic, thus S and not #16
+
+Sulfoxide: [$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])]
+
+Sulfonium: [S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])]
+# can't be aromatic, thus S and not #16
+
+Sulfuric_acid: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
+# includes anions
+
+Sulfuric_monoester: [SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
+
+Sulfuric_diester: [SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Sulfuric_monoamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])]
+
+Sulfuric_diamide: [SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Sulfuric_esteramide: [SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Sulfuric_derivative: [SX4D4](=[!#6])(=[!#6])([!#6])[!#6]
+# everything else (would not be a "true" derivative of sulfuric acid, if one of the substituents were less electronegative 
+# than sulfur, but this should be very very rare, anyway)
+
+
+
+#### sulfurous acid and derivatives missing!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+
+
+Sulfonic_acid: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])]
+
+Sulfonamide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Sulfonic_ester: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])]
+
+Sulfonic_halide: [SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1]
+
+Sulfonic_derivative: [SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6]
+# includes all of the above and many more
+# for comparison: this is what "all sulfonic derivatives but not the ones above" would look like:
+# [$([SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6;!O])[!#6]),$([SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[!$([FX1,ClX1,BrX1,IX1]);!$([#6]);!$([OX2H]);!$([OX1-]);!$([OX2][#6;!$(C=[O,N,S])]);!$([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])])]
+
+
+Sulfinic_acid: [SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])]
+
+Sulfinic_amide: [SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Sulfinic_ester: [SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
+
+Sulfinic_halide: [SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1]
+
+Sulfinic_derivative: [SX3;$([H1]),$([H0][#6])](=[!#6])[!#6]
+
+Sulfenic_acid: [SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])]
+
+Sulfenic_amide: [SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Sulfenic_ester: [SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])]
+
+Sulfenic_halide: [SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1]
+
+Sulfenic_derivative: [SX2;$([H1]),$([H0][#6])][!#6]
+
+
+# II.3 Phosphorous
+# ----------------
+
+Phosphine: [PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])]
+# similar to amine, but less restrictive: includes also amide- and aminal-analogues 
+
+Phosphine_oxide: [PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])]
+
+Phosphonium: [P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])]
+# similar to Ammonium
+
+Phosphorylen: [PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])]
+
+
+# conventions for the following acids and derivatives: 
+# acids find protonated and deprotonated acids
+# esters do not find mixed anhydrides ( ...P-O-C(=O))
+# derivatives: subtituents which go in place of the OH and =O are not H or C (may also be O, 
+# thus including acids and esters)
+
+Phosphonic_acid: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
+# includes anions
+
+Phosphonic_monoester: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphonic_diester: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphonic_monoamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonic_diamide: [PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonic_esteramide: [PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonic_acid_derivative: [PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6]
+# all of the above and much more 
+
+
+Phosphoric_acid: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
+# includes anions
+
+Phosphoric_monoester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphoric_diester: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphoric_triester: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphoric_monoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_diamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_triamide: [PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_monoestermonoamide: [PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_diestermonoamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_monoesterdiamide: [PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphoric_acid_derivative: [PX4D4](=[!#6])([!#6])([!#6])[!#6]
+
+
+Phosphinic_acid: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])]
+
+Phosphinic_ester: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphinic_amide: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphinic_acid_derivative: [PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6]
+
+
+Phosphonous_acid: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])]
+
+Phosphonous_monoester: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphonous_diester: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])]
+
+Phosphonous_monoamide: [PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonous_diamide: [PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonous_esteramide: [PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphonous_derivatives: [PX3;$([D2]),$([D3][#6])]([!#6])[!#6]
+
+
+Phosphinous_acid: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])]
+
+Phosphinous_ester: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])]
+
+Phosphinous_amide: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])]
+
+Phosphinous_derivatives: [PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6]
+
+
+# II.4 Silicon
+# ------------
+
+Quart_silane: [SiX4]([#6])([#6])([#6])[#6]
+# four C-substituents. non-reactive, non-toxic, in experimental phase for drug development
+
+Non-quart_silane: [SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])]
+# has 1-4 hydride(s), reactive. Daylight's depictmatch does not add hydrogens automatically to 
+# the free positions at Si, thus Hs had to be added implicitly
+
+Silylmonohalide: [SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6]
+# reagents for inserting protection groups
+
+Het_trialkylsilane: [SiX4]([!#6])([#6])([#6])[#6]
+# mostly acid-labile protection groups such as trimethylsilyl-ethers 
+
+Dihet_dialkylsilane: [SiX4]([!#6])([!#6])([#6])[#6]
+
+Trihet_alkylsilane: [SiX4]([!#6])([!#6])([!#6])[#6]
+
+Silicic_acid_derivative: [SiX4]([!#6])([!#6])([!#6])[!#6]
+# four substituent which are neither C nor H
+
+
+# II.5 Boron
+# ----------
+
+Trialkylborane: [BX3]([#6])([#6])[#6] 
+# also carbonyls allowed
+
+Boric_acid_derivatives: [BX3]([!#6])([!#6])[!#6]
+# includes acids, esters, amides, ... H-substituent at B is very rare.
+
+Boronic_acid_derivative: [BX3]([!#6])([!#6])[!#6]
+# # includes acids, esters, amides, ...
+
+Borohydride: [BH1,BH2,BH3,BH4]
+# at least one H attached to B
+
+Quaternary_boron: [BX4]
+# mostly borates (negative charge), in complex with Lewis-base
+
+
+
+# Part III: Some Special Patterns
+# ===============================
+
+
+# III.1 Chains
+# ------------
+
+# some simple chains
+
+
+
+# III.2 Rings
+# -----------
+
+Aromatic: a
+
+Heterocyclic: [!#6;!R0]
+# may be aromatic or not
+
+Epoxide: [OX2r3]1[#6r3][#6r3]1
+# toxic/reactive. may be annelated to aromat, but must not be aromatic itself (oxirane-2,3-dione)
+
+NH_aziridine: [NX3H1r3]1[#6r3][#6r3]1
+# toxic/reactive according to Maybridge's garbage filter
+
+Spiro: [D4R;$(*(@*)(@*)(@*)@*)]
+# at least two different rings can be found which are sharing just one atom.
+# these two rings can be connected by a third ring, so it matches also some 
+# bridged systems, like morphine
+
+Annelated_rings: [R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]
+# two different rings sharing exactly two atoms
+
+Bridged_rings: [R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])]
+# part of two or more rings, not spiro, not annelated -> finds bridgehead atoms, 
+# but only if they are not annelated at the same time - otherwise impossible (?)
+# to distinguish from non-bridgehead annelated atoms
+
+# some basic ring-patterns (just size, no other information):
+
+
+
+
+
+# III.3 Sugars and Nucleosides/Nucleotides, Steroids
+# --------------------------------------------------
+
+# because of the large variety of sugar derivatives, different patterns can be applied.
+# The choice of patterns and their combinations will depend on the contents of the database
+# e.g. natural products, nucleoside analoges with modified sugars, ... as well as on the 
+# desired restriction
+
+
+Sugar_pattern_1: [OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)]
+# 5 or 6-membered ring containing one O and at least one (r5) or two (r6) oxygen-substituents. 
+
+Sugar_pattern_2: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
+# 5 or 6-membered ring containing one O and an acetal-like bond at postion 2. 
+
+Sugar_pattern_combi: [OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)]
+# combination of the two above
+
+Sugar_pattern_2_reducing: [OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)]
+# 5 or 6-membered cyclic hemi-acetal
+
+Sugar_pattern_2_alpha: [OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
+# 5 or 6-membered cyclic hemi-acetal
+
+Sugar_pattern_2_beta: [OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)]
+# 5 or 6-membered cyclic hemi-acetal
+
+##Poly_sugar_1: ([OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)].[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)])
+# pattern1 occours more than once (in same molecule, but moieties don't have to be adjacent!)
+
+##Poly_sugar_2: ([OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)].[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)])
+# pattern2 occours more than once (in same molecule, but moieties don't have to be adjacent!)
+
+
+# III.4 Everything else...
+# ------------------------
+
+Conjugated_double_bond: *=*[*]=,#,:[*]
+
+Conjugated_tripple_bond: *#*[*]=,#,:[*]
+
+Cis_double_bond: */[D2]=[D2]\*
+# only one single-bonded substituent on each DB-atom. no aromats. 
+# only found when character of DB is explicitely stated.
+
+Trans_double_bond: */[D2]=[D2]/*
+# analog
+
+Mixed_anhydrides: [$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))]
+# should hits all combinations of two acids
+
+Halogen_on_hetero: [FX1,ClX1,BrX1,IX1][!#6]
+
+Halogen_multi_subst: [F,Cl,Br,I;!$([X1]);!$([X0-])]
+# Halogen which is not mono-substituted nor an anion, e.g. chlorate.
+# Most of these cases should be also filtered by Halogen_on_hetero.
+
+Trifluoromethyl: [FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])
+# C with three F attached, connected to anything which is not another halogen
+
+C_ONS_bond: [#6]~[#7,#8,#16]
+# probably all drug-like molecules have at least one O, N, or S connected to a C -> nice filter
+
+## Mixture: (*).(*)
+# two or more seperate parts, may also be salt
+# component-level grouping is not yet supported in Open Babel Version 2.0
+
+
+Charged: [!+0]
+
+Anion: [-1,-2,-3,-4,-5,-6,-7]
+
+Kation: [+1,+2,+3,+4,+5,+6,+7]
+
+Salt: ([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7])
+# two or more seperate components with opposite charges
+
+##Zwitterion: ([-1,-2,-3,-4,-5,-6,-7].[+1,+2,+3,+4,+5,+6,+7])
+# both negative and positive charges somewhere within the same molecule. 
+
+1,3-Tautomerizable: [$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)]
+# 1,3 migration of H allowed. Includes keto/enol and amide/enamide. 
+# Aromatic rings must stay aromatic - no keto form of phenol 
+
+1,5-Tautomerizable: [$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)]
+
+Rotatable_bond: [!$(*#*)&!D1]-!@[!$(*#*)&!D1]
+# taken from http://www.daylight.com/support/contrib/smarts/content.html
+
+Michael_acceptor: [CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])]
+# the classical case: C=C near carbonyl, nitrile, nitro, or similar
+# Oxo-heteroaromats and similar are not included.
+
+Dicarbodiazene: [CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1])
+# Michael-like acceptor, see Mitsunobu reaction
+
+# H-Bond_donor:
+
+# H-Bond_acceptor:
+
+# Pos_ionizable:
+
+# Neg_ionizable:
+
+# Unlikely_ions: 
+# O+,N-,C+,C-, ...
+
+CH-acidic: [$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)]
+# C-H alpha to carbony, nitro or similar, C is not double-bonded, only C, H, S,P=O and nitro substituents allowed. 
+# pentadiene is included. acids, their salts, prim./sec. amides, and imides are excluded. 
+# hits also CH-acidic_strong
+
+CH-acidic_strong: [CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]
+# same as above (without pentadiene), but carbonyl or similar on two or three sides
+
+Chiral_center_specified: [$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]
+# Hits atoms with tetrahedral chirality, if chiral center is specified in the SMILES string
+# depictmach does not find oxonium, sulfonium, or sulfoxides!
+
+# Chiral_center_unspecified: [$([*@?](~*)(~*)(*)*),$([*@?H](*)(*)*),$([*@?](~*)(*)*),$([*@?H](~*)~*)]
+# Hits atoms with tetrahedral chirality, if chiral center is not specified in the SMILES string
+# "@?" (unspecified chirality) is not yet supported in Open Babel Version 2.0 
+ 
\ No newline at end of file
diff --git a/data/combined-cv.csv b/data/combined-cv.csv
new file mode 100644
index 0000000..2580c65
--- /dev/null
+++ b/data/combined-cv.csv
@@ -0,0 +1,611 @@
+SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0001587477178668401,1
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.04039140999987793,1
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.08977793614314428,1
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.04000084704078676,1
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.009910722310745159,1
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0005224234415371455,1
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0005384644065654204,1
+CCSCCSP(=S)(OCC)OCC,0.00036443,0.006233858540698859,1
+CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05805779146225434,1
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05832930214305769,1
+CCSCSP(=S)(OCC)OCC,0.00061449,0.007716928799813758,1
+OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3799815501764376,1
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00016700665525466173,1
+c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.02752109983722906,1
+CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00247290260720047,1
+CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0007733528564531065,1
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.01619438260186883,1
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.05426226245421785,1
+CNC(=O)CSP(=S)(OC)OC,0.0010905,0.004053552091012384,1
+COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001410024949111601,1
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,3.1331064141875815e-07,1
+CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0065856632954417816,1
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05381719211850363,1
+CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.08654260376109986,1
+CCSCCSP(=O)(OC)OC,0.0015199,0.00042053954639224394,1
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diff --git a/data/combined-cv.id b/data/combined-cv.id
new file mode 100644
index 0000000..4544f77
--- /dev/null
+++ b/data/combined-cv.id
@@ -0,0 +1 @@
+56d461452b72ed59ca000001
diff --git a/data/combined-test-predictions.csv b/data/combined-test-predictions.csv
new file mode 100644
index 0000000..bcaa321
--- /dev/null
+++ b/data/combined-test-predictions.csv
@@ -0,0 +1,148 @@
+SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset
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diff --git a/data/combined-test-predictions.id b/data/combined-test-predictions.id
new file mode 100644
index 0000000..53a9c30
--- /dev/null
+++ b/data/combined-test-predictions.id
@@ -0,0 +1 @@
+56d468182b72ed5b57000004
diff --git a/data/combined.csv b/data/combined.csv
new file mode 100644
index 0000000..b788ab5
--- /dev/null
+++ b/data/combined.csv
@@ -0,0 +1,999 @@
+SMILES,LOAEL,Dataset
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+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,swiss
+S=C1NCCN1,0.0024472,mazzatorta
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0024796,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta, swiss"
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0025963,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta
+C1CCN2C(C1)C1CCCCN1CC2,0.0029334,mazzatorta
+C1CCN2C(C1)C1CCCCN1CC2,0.0029848,mazzatorta
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0031005,swiss
+Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss
+CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,swiss
+CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss"
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,swiss
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta
+Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0053981,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0054934,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,"mazzatorta, swiss"
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,"mazzatorta, swiss"
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0056725,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0056891,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0059382,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0060387,swiss
+ClC([N+](=O)[O-])(Cl)Cl,0.0060836,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta
+COP(=O)(SC)N,0.0063771,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta, swiss"
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777,swiss
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta, swiss"
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.0072932,swiss
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.0081749,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0082134,swiss
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0083854,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0085834,swiss
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,swiss
+CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0092673,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.0094369,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0094982,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0098862,swiss
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,swiss
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,swiss
+CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta
+OCC(CCl)O,0.0099512,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010069,swiss
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss"
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428,swiss
+CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,swiss
+CCSC(=O)N1CCCCCC1,0.010678,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010689,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011396,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012017,mazzatorta
+S=C1NCCN1,0.012236,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,swiss
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.01241,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012606,swiss
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012735,swiss
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,swiss
+COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,swiss
+CN1CCC(CC1)C1CCN(CC1)C,0.012988,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta, swiss"
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691,swiss
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,swiss
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,swiss
+CCN(C(=O)SCC)C1CCCCC1,0.01393,mazzatorta
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014106,swiss
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.01425,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642,mazzatorta
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,swiss
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,mazzatorta
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,mazzatorta
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015163,swiss
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,swiss
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015578,swiss
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015795,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta, swiss"
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016681,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta
+COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195,swiss
+N#Cc1c(Cl)cccc1Cl,0.018603,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta
+CN1CCC(CC1)C1CCN(CC1)C,0.0191,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,swiss
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,swiss
+CCOc1snc(n1)C(Cl)(Cl)Cl,0.0202,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta, swiss"
+CCP(=S)(Sc1ccccc1)OCC,0.020298,mazzatorta
+ClC=C,0.020801,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168,swiss
+Clc1cccc(c1)c1ccccc1,0.021203,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta
+CN1CN(C)CSC1=S,0.022184,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta, swiss"
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,swiss
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,mazzatorta
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,swiss
+CCNc1nc(NCC)nc(n1)Cl,0.024795,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta
+OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,swiss
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,0.026282,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,swiss
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.026795,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,swiss
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877,swiss
+N#Cc1cc(Br)c(c(c1)Br)O,0.02889,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss"
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.029212,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss
+CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,swiss
+Nc1ncn[nH]1,0.029734,mazzatorta
+Nc1n[nH]cn1,0.029734,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss"
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030227,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.032107,swiss
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,swiss
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,swiss
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,mazzatorta
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,swiss
+CN1CN(C)CSC1=S,0.03266,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta
+FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.032911,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.033853,swiss
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,swiss
+CC(Cc1ccccc1)N,0.036981,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,swiss
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,swiss
+CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039948,swiss
+CNC(=S)S,0.040113,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042,swiss
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.040959,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041043,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.042008,swiss
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04251,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.042972,mazzatorta
+S=C1NCCCN1,0.043035,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss
+[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta
+[O-][As](=O)([O-])[O-],0.04499,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.045634,mazzatorta
+ClCC=CCl,0.045958,mazzatorta
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss
+Nc1ccc(cc1)Cl,0.047032,mazzatorta
+CCCN(C(=O)SCC)CCC,0.047539,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.047623,swiss
+[O-][Br](=O)=O,0.047693,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta
+S=C1NCCCN1,0.048199,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta
+Cc1cccc(c1O)C,0.049114,mazzatorta
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,swiss
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.049825,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,mazzatorta
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss"
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,mazzatorta
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,swiss
+CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,0.051181,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss"
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss"
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss
+O=N(=O)c1ccc(c(c1)N)C,0.052579,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,swiss
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,swiss
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss
+COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,swiss
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.056322,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056423,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,mazzatorta
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss"
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss
+CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,swiss
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,mazzatorta
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.058461,swiss
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,swiss
+Nc1ncn[nH]1,0.059467,mazzatorta
+Nc1n[nH]cn1,0.059467,swiss
+NC#N,0.059467,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,swiss
+CNC(=O)ON=C(SC)C,0.061648,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.061745,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,swiss
+CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,mazzatorta
+Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.063366,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss"
+O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta
+CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,mazzatorta
+CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,swiss
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.075915,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,swiss
+CCSC(=O)N1CCCCCC1,0.07907,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,mazzatorta
+NC(=N)NCCCCCCCCNC(=N)N,0.08102,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss
+ClCCP(=O)(O)O,0.083048,mazzatorta
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,mazzatorta
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.087018,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.087661,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.089478,swiss
+COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.090271,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.091632,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,swiss
+NC(=O)c1c(Cl)cccc1Cl,0.092619,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.092818,swiss
+Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss"
+Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,mazzatorta
+IC(=C(I)I)I,0.094049,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,0.096433,swiss
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,swiss
+Nc1ccc(cc1)Cl,0.097984,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.098689,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.099506,swiss
+NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,mazzatorta
+OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,mazzatorta
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10394,swiss
+CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.10485,swiss
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,swiss
+[O-][N+](=O)c1cnc(n1C)C,0.10629,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,mazzatorta
+S=C1NCCNC(=S)S[Mn+2]S1,0.10856,swiss
+ClCC(=O)N(c1ccccc1)C(C)C,0.10865,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss"
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta
+Oc1ccc(c(c1)C)C,0.1146,mazzatorta
+N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,mazzatorta
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.11577,swiss
+CBr,0.11586,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727,swiss
+CNC(=O)O/N=C(\SC)/C,0.11837,swiss
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11858,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193,mazzatorta
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,mazzatorta
+CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss"
+CNC(=O)ON=C(SC)C,0.1233,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss
+c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,swiss
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.12523,swiss
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992,mazzatorta
+[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,swiss
+CCCN(C(=O)SCC)CCC,0.13205,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta
+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta
+O=C(Nc1cnns1)Nc1ccccc1,0.13621,mazzatorta
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.13663,mazzatorta
+ClC(Br)Br,0.13684,mazzatorta
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.13721,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss
+Cc1cccc2c1n1cnnc1s2,0.13739,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta
+CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,mazzatorta
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,swiss
+ClC(=C)Cl,0.14441,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.14524,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss
+CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss"
+COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta
+CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289,swiss
+Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,mazzatorta
+COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss
+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,mazzatorta
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss"
+CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,mazzatorta
+CC(OC(=O)Nc1ccccc1)C,0.16182,swiss
+Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta
+C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.16877,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta
+Cc1ccc(c2c1cccc2)C,0.17283,swiss
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss"
+COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,mazzatorta
+CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,mazzatorta
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563,mazzatorta
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,swiss
+CBr,0.17906,swiss
+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss"
+CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,swiss
+c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta
+CN1CN(C)CSC1=S,0.18487,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta
+O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta
+COP(=O)(NC(=O)C)SC,0.19108,mazzatorta
+N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484,swiss
+OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.19704,mazzatorta
+O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss"
+Nc1ccc(c(c1)N)O,0.20138,mazzatorta
+C=Cc1ccccc1,0.20163,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,swiss
+O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,mazzatorta
+CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss
+ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.219,swiss
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,mazzatorta
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,mazzatorta
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,mazzatorta
+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.22559,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss"
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093,swiss
+CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,swiss
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23426,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.23895,mazzatorta
+Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.24019,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24801,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,swiss
+CC1OC(C)OC(OC(O1)C)C,0.2497,swiss
+[S]C(=S)NCCNC(=S)S[Mn],0.25254,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss
+Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss"
+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.27071,swiss
+OCC(CCl)O,0.2714,swiss
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.27325,mazzatorta
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27785,mazzatorta
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.27823,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,swiss
+CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,mazzatorta
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss
+NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,swiss
+CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta
+OC(=O)CCl,0.31747,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.33151,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss"
+OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33346,swiss
+CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,mazzatorta
+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.34973,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35126,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta
+N=C(NC(=N)N)NCCc1ccccc1,0.35565,mazzatorta
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss"
+Cc1nnc(c(=O)n1N)c1ccccc1,0.36892,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,swiss
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,swiss
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.39612,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta
+NCCNc1cccc2c1cccc2,0.42415,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.44103,swiss
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.44602,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss
+CCSC(=O)N(CC(C)C)CC(C)C,0.46004,mazzatorta
+CSC(=O)c1cccc2c1snn2,0.46082,swiss
+Cc1cc(N)c(cc1C)C,0.46595,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss
+CC(C#C)(CC)O,0.4687,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.47057,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta
+ClCC[N+](C)(C)C.[Cl-],0.47448,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,swiss
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,swiss
+CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,mazzatorta
+OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,mazzatorta
+COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,mazzatorta
+ClC(Cl)Cl,0.50261,mazzatorta
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,swiss
+CCCOC(=O)NCCCN(C)C.Cl,0.50728,swiss
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,swiss
+CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,mazzatorta
+COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,mazzatorta
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss"
+O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.52958,mazzatorta
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,swiss
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,mazzatorta
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,swiss
+CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,mazzatorta
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss
+Nc1ccc(c(c1)N(=O)=O)N,0.56811,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,mazzatorta
+ClCCl,0.5887,mazzatorta
+NC1CCCCC1,0.58987,mazzatorta
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,swiss
+COc1cc(Cl)c(cc1Cl)OC,0.60371,mazzatorta
+NC1CCCCC1,0.605,mazzatorta
+COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,swiss
+OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,mazzatorta
+ClCCl,0.61908,mazzatorta
+O=Cc1ccco1,0.62445,"mazzatorta, swiss"
+CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,swiss
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,swiss
+ClC(C(Cl)Cl)Cl,0.64343,mazzatorta
+COC(=O)c1ccc(cc1)C(=O)OC,0.64372,mazzatorta
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,mazzatorta
+CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta
+CCCOC(=O)NCCCN(C)C.Cl,0.66747,swiss
+CCCCOCC(OCC(O)C)C,0.67269,mazzatorta
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.70474,swiss
+CC1OC(C)OC(C1)OC(=O)C,0.71759,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,mazzatorta
+O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,mazzatorta
+CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,swiss
+Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss
+Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss"
+ClCC[N+](C)(C)C.[Cl-],0.79079,swiss
+ClC(Br)Cl,0.79351,mazzatorta
+COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,swiss
+OC(C(Cl)(Cl)Cl)O,0.81619,mazzatorta
+CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss
+Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,mazzatorta
+CCOC(=O)C1OC1(C)c1ccccc1,0.84854,mazzatorta
+ClCC[N+](C)(C)C.[Cl-],0.86038,swiss
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.86113,mazzatorta
+OCCn1c(C)ncc1[N+](=O)[O-],0.8764,mazzatorta
+ClCCP(=O)(O)O,0.90661,swiss
+COP(=O)OC,0.90869,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss
+OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,mazzatorta
+O=N(=O)c1cccc2c1cccc2,0.95283,mazzatorta
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss"
+Oc1cccc2c1nccc2,0.98513,mazzatorta
+CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,mazzatorta
+Oc1noc(c1)C,0.99911,swiss
+CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss
+ClCCP(=O)(O)O,1.0381,mazzatorta
+ClCC[N+](C)(C)C,1.0602,mazzatorta
+Clc1ccccc1,1.0661,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta
+O=C1CCCCCN1,1.1047,mazzatorta
+Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,swiss
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss"
+COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,mazzatorta
+ClC#N,1.1388,mazzatorta
+C#N,1.1471,mazzatorta
+BrC#N,1.1518,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta
+Oc1ccc(cc1Cl)C(C)(C)C,1.1697,mazzatorta
+Oc1ccccc1c1ccccc1,1.175,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,swiss
+CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1808,mazzatorta
+CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,swiss
+CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1968,mazzatorta
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1968,swiss
+OC(=O)Cc1cccc2c1cccc2,1.2057,swiss
+OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,mazzatorta
+FC(Cl)(Cl)F,1.2406,mazzatorta
+OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss
+CC1=CC(=O)CC(C1)(C)C,1.2952,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss
+C[N]1(C)CCCCC1,1.3134,mazzatorta
+OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,mazzatorta
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,swiss
+Oc1ccc(c(c1)C(C)(C)C)O,1.3537,mazzatorta
+COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,swiss
+OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,mazzatorta
+O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316,swiss
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,mazzatorta
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta
+Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss
+c1ccc(cc1)c1ccccc1,1.6212,mazzatorta
+NCC(c1ccc(cc1)O)O,1.6321,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta
+CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,swiss
+ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,mazzatorta
+O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,swiss
+OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss"
+C[N+]1(C)CCCCC1.[Cl-],1.7907,swiss
+COc1ccc(c(c1)OC)N,1.8018,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss
+CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,swiss
+CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,mazzatorta
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss"
+Clc1ccc(cc1)Cl,2.0408,mazzatorta
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.1786,swiss
+c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,mazzatorta
+ClCC[N](C)(C)C,2.2428,mazzatorta
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,swiss
+CC=Cc1ccc(cc1)OC,2.3212,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta
+COC(=O)c1ccccc1O,2.3661,mazzatorta
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002,swiss
+CCOC(=O)C=C,2.4771,mazzatorta
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,swiss
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,swiss
+FC(Cl)(Cl)Cl,2.5406,mazzatorta
+C=O,2.731,mazzatorta
+C=Cc1ccccc1,2.7365,mazzatorta
+CCc1ccccc1,2.741,mazzatorta
+CC(c1ccccc1)C,2.7539,mazzatorta
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,swiss
+CC(=C)C(=O)O,2.8807,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.9826,mazzatorta
+CN(NC(=O)CCC(=O)O)C,3.0343,swiss
+CCCOC(=O)NCCCN(C)C.Cl,3.0348,swiss
+ClCCP(=O)(O)O,3.0866,mazzatorta
+Oc1ccccc1c1ccccc1,3.1197,swiss
+Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,mazzatorta
+OC(=O)CNCP(=O)(O)O,3.3122,swiss
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,swiss
+CCCOC(=O)NCCCN(C)C,3.6119,mazzatorta
+CCOP(=O)O,3.6347,mazzatorta
+Oc1ccccc1,3.6552,mazzatorta
+[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,swiss
+CC1CCC(C(C1)O)C(C)C,3.7948,mazzatorta
+C=Cc1ccccc1,3.8406,mazzatorta
+CCc1ccccc1,3.8431,mazzatorta
+CC(c1ccccc1)C,3.8439,mazzatorta
+COc1ccc(cc1)N,3.8489,mazzatorta
+OCCO,4.0279,mazzatorta
+CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,mazzatorta
+CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,mazzatorta
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,mazzatorta
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,mazzatorta
+O=c1ccc(=O)[nH][nH]1,4.4608,mazzatorta
+Oc1ccc(nn1)O,4.4608,swiss
+S=c1sc2c([nH]1)cccc2,4.4843,mazzatorta
+C[N+]1(C)CCCCC1.[Cl-],4.5703,swiss
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta
+Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,swiss
+CNC(=N[N](=O)[O])NCC1COCC1,4.9008,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,swiss
+OC(=O)CNCP(=O)(O)O,5.5597,swiss
+Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss"
+OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta
+CCOc1ccc(cc1N)NC(=O)C,6.101,mazzatorta
+Nc1ccc(cc1)O,6.2863,mazzatorta
+NC(=S)NNC(=S)N,6.3038,mazzatorta
+NC(=O)c1cnccn1,6.4088,mazzatorta
+OCCO,6.4446,mazzatorta
+OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,mazzatorta
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,mazzatorta
+OC(=O)CNCP(=O)(O)O,7.1803,swiss
+ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,mazzatorta
+COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.5319,mazzatorta
+O=C1OC(=O)c2c1cccc2,8.0005,mazzatorta
+CCCOC(=O)c1ccc(cc1)O,8.3241,mazzatorta
+OCC(C1OC(=O)C(=C1O)O)O,8.8233,mazzatorta
+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,mazzatorta
+O=C1CCCCC1,9.2722,mazzatorta
+OC(=O)C=CC(=O)O,9.3132,mazzatorta
+COC(=O)c1ccc(cc1)O,9.8589,mazzatorta
+COC(=O)c1ccccc1C(=O)OC,10.3,mazzatorta
+OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.508,mazzatorta
+P12P3P1P23,11.881,mazzatorta
+OCCO,14.822,mazzatorta
+OCCO,16.111,mazzatorta
+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,mazzatorta
+OCC(C1OC(=O)C(=C1O)O)O,17.323,mazzatorta
+[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,mazzatorta
+O=C1NS(=O)(=O)c2c1cccc2,19.663,mazzatorta
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,mazzatorta
+CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta
+OC(=O)c1ccccc1N,20.06,mazzatorta
+OCCO,32.223,mazzatorta
+OCC(CO)O,74.739,mazzatorta
diff --git a/data/combined.json b/data/combined.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/combined.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/data/functional-groups-reduced.csv b/data/functional-groups-reduced.csv
new file mode 100644
index 0000000..525acbf
--- /dev/null
+++ b/data/functional-groups-reduced.csv
@@ -0,0 +1,34 @@
+Alkene,39,30

+Alkyne,5,8

+Alcohol,44,27

+Dialkylether,35,32

+Amine,66,41

+Aldehyde,3,1

+Ketone,21,25

+Enol,4,5

+Carboxylic_acid,33,38

+Lactone,11,10

+Carboxylic_acid_derivative,215,227

+Amide,38,60

+Lactam,12,18

+Amidine,3,4

+Nitrile,35,39

+Vinylogous_carbonyl_or_carboxyl_derivative,70,97

+Vinylogous_ester,113,120

+Carbonic_acid_derivatives,109,131

+Phenol,27,9

+Arylchloride,142,163

+Arylfluoride,22,41

+Heteroaromatic,147,205

+Nitro,42,31

+Sulfonic_derivative,24,29

+Sulfenic_derivative,48,34

+Phosphoric_acid_derivative,70,44

+Aromatic,402,396

+Heterocyclic,228,272

+Epoxide,11,2

+Annelated_rings,97,73

+Conjugated_double_bond,207,213

+Trifluoromethyl,44,63

+C_ONS_bond,520,484

+Salt,26,45
\ No newline at end of file
diff --git a/data/functional-groups-reduced4R.csv b/data/functional-groups-reduced4R.csv
new file mode 100644
index 0000000..e37c41d
--- /dev/null
+++ b/data/functional-groups-reduced4R.csv
@@ -0,0 +1,68 @@
+Alkene, 39, Mazzatorta
+Alkene, 30, Swiss Federal Office
+Alkyne, 5, Mazzatorta
+Alkyne, 8, Swiss Federal Office
+Alcohol, 44, Mazzatorta
+Alcohol, 27, Swiss Federal Office
+Dialkylether, 35, Mazzatorta
+Dialkylether, 32, Swiss Federal Office
+Amine, 66, Mazzatorta
+Amine, 41, Swiss Federal Office
+Aldehyde, 3, Mazzatorta
+Aldehyde, 1, Swiss Federal Office
+Ketone, 21, Mazzatorta
+Ketone, 25, Swiss Federal Office
+Enol, 4, Mazzatorta
+Enol, 5, Swiss Federal Office
+Carboxylic_acid, 33, Mazzatorta
+Carboxylic_acid, 38, Swiss Federal Office
+Lactone, 11, Mazzatorta
+Lactone, 10, Swiss Federal Office
+Carboxylic_acid_derivative, 215, Mazzatorta
+Carboxylic_acid_derivative, 227, Swiss Federal Office
+Amide, 38, Mazzatorta
+Amide, 60, Swiss Federal Office
+Lactam, 12, Mazzatorta
+Lactam, 18, Swiss Federal Office
+Amidine, 3, Mazzatorta
+Amidine, 4, Swiss Federal Office
+Nitrile, 35, Mazzatorta
+Nitrile, 39, Swiss Federal Office
+Vinylogous_carbonyl_or_carboxyl_derivative, 70, Mazzatorta
+Vinylogous_carbonyl_or_carboxyl_derivative, 97, Swiss Federal Office
+Vinylogous_ester, 113, Mazzatorta
+Vinylogous_ester, 120, Swiss Federal Office
+Carbonic_acid_derivatives, 109, Mazzatorta
+Carbonic_acid_derivatives, 131, Swiss Federal Office
+Phenol, 27, Mazzatorta
+Phenol, 9, Swiss Federal Office
+Arylchloride, 142, Mazzatorta
+Arylchloride, 163, Swiss Federal Office
+Arylfluoride, 22, Mazzatorta
+Arylfluoride, 41, Swiss Federal Office
+Heteroaromatic, 147, Mazzatorta
+Heteroaromatic, 205, Swiss Federal Office
+Nitro, 42, Mazzatorta
+Nitro, 31, Swiss Federal Office
+Sulfonic_derivative, 24, Mazzatorta
+Sulfonic_derivative, 29, Swiss Federal Office
+Sulfenic_derivative, 48, Mazzatorta
+Sulfenic_derivative, 34, Swiss Federal Office
+Phosphoric_acid_derivative, 70, Mazzatorta
+Phosphoric_acid_derivative, 44, Swiss Federal Office
+Aromatic, 402, Mazzatorta
+Aromatic, 396, Swiss Federal Office
+Heterocyclic, 228, Mazzatorta
+Heterocyclic, 272, Swiss Federal Office
+Epoxide, 11, Mazzatorta
+Epoxide, 2, Swiss Federal Office
+Annelated_rings, 97, Mazzatorta
+Annelated_rings, 73, Swiss Federal Office
+Conjugated_double_bond, 207, Mazzatorta
+Conjugated_double_bond, 213, Swiss Federal Office
+Trifluoromethyl, 44, Mazzatorta
+Trifluoromethyl, 63, Swiss Federal Office
+C_ONS_bond, 520, Mazzatorta
+C_ONS_bond, 484, Swiss Federal Office
+Salt, 26, Mazzatorta
+Salt, 45, Swiss Federal Office
diff --git a/data/functional-groups.csv b/data/functional-groups.csv
new file mode 100644
index 0000000..0e2b4ca
--- /dev/null
+++ b/data/functional-groups.csv
@@ -0,0 +1,138 @@
+Primary_carbon, 303, 287
+Secondary_carbon, 147, 149
+Tertiary_carbon, 91, 73
+Quaternary_carbon, 58, 60
+Alkene, 39, 30
+Alkyne, 5, 8
+Alkylchloride, 71, 41
+Alkylfluoride, 52, 74
+Alkylbromide, 5, 3
+Alcohol, 44, 27
+Primary_alcohol, 12, 2
+Secondary_alcohol, 23, 10
+Tertiary_alcohol, 18, 21
+Dialkylether, 35, 32
+Dialkylthioether, 14, 6
+Alkylarylether, 62, 90
+Diarylether, 35, 47
+Alkylarylthioether, 11, 10
+Amine, 66, 41
+Primary_aliph_amine, 8, 3
+Secondary_aliph_amine, 2, 2
+Tertiary_aliph_amine, 16, 9
+Quaternary_aliph_ammonium, 1, 6
+Primary_arom_amine, 26, 15
+Secondary_arom_amine, 2, 1
+Secondary_mixed_amine, 8, 3
+Tertiary_mixed_amine, 14, 7
+Ammonium, 1, 6
+Dialkylthioether, 10, 4
+Alkylarylthioether, 10, 10
+Disulfide, 4, 2
+1,2-Diol, 12, 3
+Organometallic_compounds, 1, 5
+Aldehyde, 3, 1
+Ketone, 21, 25
+Oximether, 7, 15
+Acetal, 13, 13
+Halogen_acetal_like, 13, 14
+Acetal_like, 34, 30
+NOS_methylen_ester_and_similar, 18, 19
+Hetero_methylen_ester_and_similar, 19, 19
+Chloroalkene, 39, 21
+Bromoalkene, 1, 2
+Enol, 4, 5
+Enolether, 2, 4
+Thioenolether, 1, 1
+Carboxylic_acid, 33, 38
+Lactone, 11, 10
+Carboxylic_acid_derivative, 215, 227
+Carbothioic_S_ester, 1, 1
+Amide, 38, 60
+Primary_amide, 2, 1
+Secondary_amide, 22, 36
+Tertiary_amide, 15, 23
+Lactam, 12, 18
+Alkyl_imide, 5, 4
+N_hetero_imide, 6, 3
+Amidine, 3, 4
+Hydroxamic_acid_ester, 1, 1
+Imidolactone, 13, 32
+Imidothiolactone, 1, 1
+Amidine, 3, 5
+Imidolactam, 3, 2
+Imidoylhalide_cyclic, 10, 19
+Alpha_aminoacid, 1, 1
+Nitrile, 35, 39
+Vinylogous_carbonyl_or_carboxyl_derivative, 70, 97
+Vinylogous_acid, 9, 8
+Vinylogous_ester, 113, 120
+Vinylogous_amide, 19, 24
+Vinylogous_halide, 11, 27
+Carbonic_acid_derivatives, 109, 131
+Urea, 23, 21
+Thiourea, 4, 4
+Isothiourea, 1, 3
+Guanidine, 6, 7
+Urethan, 34, 35
+Biuret, 1, 4
+Semicarbazone, 1, 3
+Phenol, 27, 9
+Arylchloride, 142, 163
+Arylfluoride, 22, 41
+Arylbromide, 4, 8
+Aryliodide, 1, 4
+Oxoarene, 32, 29
+Thioarene, 1, 2
+Hetero_N_basic_H, 17, 11
+Hetero_N_basic_no_H, 59, 90
+Hetero_N_nonbasic, 127, 191
+Hetero_O, 10, 12
+Hetero_S, 17, 18
+Heteroaromatic, 147, 205
+Nitro, 42, 31
+Sulfon, 3, 14
+Sulfoxide, 2, 3
+Sulfuric_derivative, 5, 8
+Sulfonamide, 6, 9
+Sulfonic_derivative, 24, 29
+Sulfenic_derivative, 48, 34
+Phosphonic_acid, 5, 5
+Phosphonic_monoester, 1, 1
+Phosphonic_diester, 2, 1
+Phosphonic_acid_derivative, 10, 7
+Phosphoric_triester, 10, 3
+Phosphoric_diestermonoamide, 3, 2
+Phosphoric_acid_derivative, 70, 44
+Phosphinic_acid, 1, 1
+Phosphinic_acid_derivative, 1, 1
+Quart_silane, 1, 2
+Aromatic, 402, 396
+Heterocyclic, 228, 272
+Epoxide, 11, 2
+Spiro, 3, 10
+Annelated_rings, 97, 73
+Bridged_rings, 8, 4
+Sugar_pattern_1, 10, 9
+Sugar_pattern_2, 6, 7
+Sugar_pattern_combi, 4, 5
+Sugar_pattern_2_alpha, 1, 1
+Sugar_pattern_2_beta, 1, 1
+Conjugated_double_bond, 207, 213
+Conjugated_tripple_bond, 10, 19
+Cis_double_bond, 31, 19
+Trans_double_bond, 31, 19
+Halogen_multi_subst, 1, 6
+Trifluoromethyl, 44, 63
+C_ONS_bond, 520, 484
+Charged, 27, 51
+Anion, 26, 45
+Kation, 25, 51
+Salt, 26, 45
+1,3-Tautomerizable, 265, 296
+1,5-Tautomerizable, 124, 148
+Rotatable_bond, 488, 462
+Michael_acceptor, 33, 33
+CH-acidic, 60, 73
+CH-acidic_strong, 1, 4
+Chiral_center_specified, 1, 2
diff --git a/data/mazzatorta.csv b/data/mazzatorta.csv
new file mode 100644
index 0000000..6c4908d
--- /dev/null
+++ b/data/mazzatorta.csv
@@ -0,0 +1,568 @@
+SMILES,LOAEL,Dataset
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta
+CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,mazzatorta
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+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta
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+CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta
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+OC(=O)COc1ccc(cc1Cl)Cl,0.022621,mazzatorta
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+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,mazzatorta
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+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,0.026282,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,mazzatorta
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta
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+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,mazzatorta
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+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,mazzatorta
+Nc1ncn[nH]1,0.029734,mazzatorta
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+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta
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+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta
+CC(Cc1ccccc1)N,0.036981,mazzatorta
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta
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diff --git a/data/mazzatorta.json b/data/mazzatorta.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/mazzatorta.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/data/median-correlation.csv b/data/median-correlation.csv
new file mode 100644
index 0000000..59acfa5
--- /dev/null
+++ b/data/median-correlation.csv
@@ -0,0 +1,107 @@
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diff --git a/data/swiss.csv b/data/swiss.csv
new file mode 100644
index 0000000..479c125
--- /dev/null
+++ b/data/swiss.csv
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+Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,swiss
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.24019,swiss
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+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
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+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,0.36892,swiss
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,swiss
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,swiss
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
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+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,swiss
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+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.47057,swiss
+ClCC[N+](C)(C)C.[Cl-],0.47448,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,swiss
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,swiss
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
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+CCCOC(=O)NCCCN(C)C.Cl,0.50728,swiss
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,swiss
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,swiss
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,swiss
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,swiss
+COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,swiss
+O=Cc1ccco1,0.62445,swiss
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,swiss
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,swiss
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+Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,swiss
+ClCC[N+](C)(C)C.[Cl-],0.79079,swiss
+COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,swiss
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+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss
+ClCC[N+](C)(C)C.[Cl-],0.86038,swiss
+ClCCP(=O)(O)O,0.90661,swiss
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+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,swiss
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+CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,swiss
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+OC(=O)Cc1cccc2c1cccc2,1.2057,swiss
+OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss
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+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss
+CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,swiss
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+OC(=O)CNCP(=O)(O)O,1.7744,swiss
+C[N+]1(C)CCCCC1.[Cl-],1.7907,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss
+CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,swiss
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.1786,swiss
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,swiss
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002,swiss
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,swiss
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,swiss
+CN(NC(=O)CCC(=O)O)C,3.0343,swiss
+CCCOC(=O)NCCCN(C)C.Cl,3.0348,swiss
+Oc1ccccc1c1ccccc1,3.1197,swiss
+OC(=O)CNCP(=O)(O)O,3.3122,swiss
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,swiss
+[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,swiss
+Oc1ccc(nn1)O,4.4608,swiss
+C[N+]1(C)CCCCC1.[Cl-],4.5703,swiss
+Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,swiss
+CNC(=N[N](=O)[O])NCC1COCC1,4.9008,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,swiss
+OC(=O)CNCP(=O)(O)O,5.5597,swiss
+Oc1ccccc1c1ccccc1,5.8752,swiss
+OC(=O)CNCP(=O)(O)O,7.1803,swiss
diff --git a/data/swiss.json b/data/swiss.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/swiss.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/data/swissRat_chron_LOAEL_mmol.csv b/data/swissRat_chron_LOAEL_mmol.csv
new file mode 100644
index 0000000..997d8a4
--- /dev/null
+++ b/data/swissRat_chron_LOAEL_mmol.csv
@@ -0,0 +1,494 @@
+SMILES,LOAEL parental as dose (mmol/kg bw per day)
+[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425
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+[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],3.6853523538557287
+O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,5.08765706618306
diff --git a/data/swissRat_chron_LOAEL_mmol.json b/data/swissRat_chron_LOAEL_mmol.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/swissRat_chron_LOAEL_mmol.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
diff --git a/data/test.csv b/data/test.csv
new file mode 100644
index 0000000..fc1cdce
--- /dev/null
+++ b/data/test.csv
@@ -0,0 +1,376 @@
+SMILES,LOAEL,Dataset
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta
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+CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss
+CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss"
+COP(=O)(SC)N,0.00070857,mazzatorta
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+CCOP(=O)(SC(CC)C)SC(CC)C,0.00082103,swiss
+CNC(=O)CSP(=S)(OC)OC,0.00087238,swiss
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+COP(=O)(SC)N,0.0020549,"mazzatorta, swiss"
+CCCSP(=O)(SCCC)OCC,0.0020632,swiss
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+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta
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+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta
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+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss
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+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss
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+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta
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+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0059382,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0060387,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta
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+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta, swiss"
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+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta, swiss"
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+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta
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+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss
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+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010069,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss"
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010689,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss
+CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011396,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.01241,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012606,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta, swiss"
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016681,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.018603,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta, swiss"
+CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta
+CN1CN(C)CSC1=S,0.022184,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta, swiss"
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss"
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss
+CN1CN(C)CSC1=S,0.03266,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss"
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss"
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss"
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss"
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss
+ClCCP(=O)(O)O,0.083048,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss"
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss"
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss
+Cc1cccc2c1n1cnnc1s2,0.13739,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss
+c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss"
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss"
+Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss"
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss"
+c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta
+CN1CN(C)CSC1=S,0.18487,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta
+COP(=O)(NC(=O)C)SC,0.19108,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss"
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss"
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss"
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss
+O=Cc1ccco1,0.62445,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss
+ClCCP(=O)(O)O,0.90661,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss
+ClCCP(=O)(O)O,1.0381,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss"
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta
+Oc1ccccc1c1ccccc1,1.175,swiss
+OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta
+OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss"
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss"
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta
+ClCCP(=O)(O)O,3.0866,mazzatorta
+Oc1ccccc1c1ccccc1,3.1197,swiss
+OC(=O)CNCP(=O)(O)O,3.3122,swiss
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta
+OC(=O)CNCP(=O)(O)O,5.5597,swiss
+Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss"
+OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta
+OC(=O)CNCP(=O)(O)O,7.1803,swiss
diff --git a/data/test.json b/data/test.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/data/test.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}